benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H29N3O5S — CID 131714361

About benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131714361) has the molecular formula C35H29N3O5S and a molecular weight of 603.70 g/mol. Its IUPAC name is benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131714361
• Molecular Formula: C35H29N3O5S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.18
• IUPAC Name: benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccccn3)CS(=O)[C@H]12
• InChI: InChI=1S/C35H29N3O5S/c39-29(22-24-12-4-1-5-13-24)37-30-33(40)38-31(27(23-44(42)34(30)38)19-20-28-18-10-11-21-36-28)35(41)43-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-21,30,32,34H,22-23H2,(H,37,39)/t30?,34-,44?/m1/s1
• InChIKey: VARWQPDOSYNLTC-CLUDNCSVSA-N
• XLogP: 4.34
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131714361) is benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccccn3)CS(=O)[C@H]12.

What is the InChIKey of benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VARWQPDOSYNLTC-CLUDNCSVSA-N. The full InChI is InChI=1S/C35H29N3O5S/c39-29(22-24-12-4-1-5-13-24)37-30-33(40)38-31(27(23-44(42)34(30)38)19-20-28-18-10-11-21-36-28)35(41)43-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-21,30,32,34H,22-23H2,(H,37,39)/t30?,34-,44?/m1/s1.

What are the key properties of benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131714361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).